PubChemLite - Chembl256324 (C22H18N6O6S3)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C(=NN(C3=O)CC4=CC=CC=N4)C5=CC=CS5)O

InChI

InChI=1S/C22H18N6O6S3/c1-36(31,32)26-13-7-8-15-17(11-13)37(33,34)27-21(24-15)18-20(29)19(16-6-4-10-35-16)25-28(22(18)30)12-14-5-2-3-9-23-14/h2-11,26,29H,12H2,1H3,(H,24,27)

InChIKey

YQMPWJXLSAAHRH-UHFFFAOYSA-N

Compound name

N-[3-[5-hydroxy-3-oxo-2-(pyridin-2-ylmethyl)-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	559.05228	219.9
[M+Na]+	581.03422	230.5
[M-H]-	557.03772	224.3
[M+NH4]+	576.07882	221.4
[M+K]+	597.00816	220.4
[M+H-H2O]+	541.04226	213.5
[M+HCOO]-	603.04320	220.8
[M+CH3COO]-	617.05885	225.0
[M+Na-2H]-	579.01967	225.7
[M]+	558.04445	223.2
[M]-	558.04555	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.05228

219.9

[M+Na]+

581.03422

230.5

[M-H]-

557.03772

224.3

[M+NH4]+

576.07882

221.4

[M+K]+

597.00816

220.4

[M+H-H2O]+

541.04226

213.5

[M+HCOO]-

603.04320

220.8

[M+CH3COO]-

617.05885

225.0

[M+Na-2H]-

579.01967

225.7

[M]+

558.04445

223.2

[M]-

558.04555

223.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl256324

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe